CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04275 (4588)

Formula C₁₂H₁₄N₂O₂

MW 218.25

InChIKey MVAWJSIDNICKHF-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.943

PSA 65.12

MR 62.7104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.32223

PM7_Total_Energy_ev -2626.17299

PM7_Electronic_Energy_ev -16564.52753

PM7_Dipole_Debye 5.4379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 241.93

PM7_COSMO_Volue_cubic_ang 269.51

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.3978677893561593

OPENEYE_Name ~{N}-[2-(5-hydroxy-1~{H}-indol-3-yl)ethyl]acetamide

SMILES c1cc(cc2c1[nH]cc2CCNC(=O)C)O

Canonical_SMILES CC(=O)NCCc1c[nH]c2c1cc(O)cc2

InChI 1/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)/f/h13H

InChI_3D 1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)

AuxInfo 1/1/N:10,2,1,11,12,3,4,9,6,8,5,7,14,13,15,16/F:m/rA:30nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s9;s6;s11;s4s7;s9s12;d9;s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.5988,-3.3737,0;4.9078,-4.3247,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;-.8646,-1.0013,0;

Duplicates DB04275

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04275.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04275.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04275.sdf

Formula	C₁₂H₁₄N₂O₂
MW	218.25
InChIKey	MVAWJSIDNICKHF-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.943
PSA	65.12
MR	62.7104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.32223
PM7_Total_Energy_ev	-2626.17299
PM7_Electronic_Energy_ev	-16564.52753
PM7_Dipole_Debye	5.4379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	241.93
PM7_COSMO_Volue_cubic_ang	269.51
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.3978677893561593
OPENEYE_Name	~{N}-[2-(5-hydroxy-1~{H}-indol-3-yl)ethyl]acetamide
SMILES	c1cc(cc2c1[nH]cc2CCNC(=O)C)O
Canonical_SMILES	CC(=O)NCCc1c[nH]c2c1cc(O)cc2
InChI	1/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)/f/h13H
InChI_3D	1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
AuxInfo	1/1/N:10,2,1,11,12,3,4,9,6,8,5,7,14,13,15,16/F:m/rA:30nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s9;s6;s11;s4s7;s9s12;d9;s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.5988,-3.3737,0;4.9078,-4.3247,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;-.8646,-1.0013,0;
Duplicates	DB04275
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04275.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04275.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04275.sdf